CID 91820569

8alpha-(n(3)-histidyl)riboflavin

Structural Information

Molecular Formula
C23H27N7O8
SMILES
CC1=CC2=C(C=C1CN3C=C(N=C3)C[C@@H](C(=O)O)N)N(C4=NC(=O)NC(=O)C4=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C23H27N7O8/c1-10-2-14-15(3-11(10)5-29-6-12(25-9-29)4-13(24)22(36)37)30(7-16(32)19(34)17(33)8-31)20-18(26-14)21(35)28-23(38)27-20/h2-3,6,9,13,16-17,19,31-34H,4-5,7-8,24H2,1H3,(H,36,37)(H,28,35,38)/t13-,16-,17+,19-/m0/s1
InChIKey
YSPJESWTPGIKKF-KUZCPNRJSA-N
Compound name
(2S)-2-amino-3-[1-[[7-methyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]methyl]imidazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.19214 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.19942 218.0
[M+Na]+ 552.18136 222.7
[M-H]- 528.18486 213.6
[M+NH4]+ 547.22596 214.5
[M+K]+ 568.15530 218.8
[M+H-H2O]+ 512.18940 209.3
[M+HCOO]- 574.19034 221.2
[M+CH3COO]- 588.20599 243.2
[M+Na-2H]- 550.16681 215.0
[M]+ 529.19159 219.8
[M]- 529.19269 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.